tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate

C20H40N4O3 — CID 109395772

IUPACtert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\NCC)N1CCC(COCC)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H40N4O3/c1-7-12-23(19(25)27-20(4,5)6)14-11-22-18(21-8-2)24-13-10-17(15-24)16-26-9-3/h17H,7-16H2,1-6H3,(H,21,22)
InChIKeyJSTPLJDPLJSWHT-UHFFFAOYSA-N
MW384.57 g/mol
LogP2.96
Rot. Bonds9

About tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate (PubChem CID 109395772) has the molecular formula C20H40N4O3 and a molecular weight of 384.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
PubChem CID109395772
Molecular FormulaC20H40N4O3
Molecular Weight384.57 g/mol
Exact Mass384.31
IUPAC Nametert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\NCC)N1CCC(COCC)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H40N4O3/c1-7-12-23(19(25)27-20(4,5)6)14-11-22-18(21-8-2)24-13-10-17(15-24)16-26-9-3/h17H,7-16H2,1-6H3,(H,21,22)
InChIKeyJSTPLJDPLJSWHT-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395657
tert-butyl N-[2-[[[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109392805
tert-butyl N-[2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111525865
tert-butyl N-ethyl-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]carbamate
CID 110956280
tert-butyl N-[2-[[[[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109395249
N-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111746194
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737903
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735228
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747794
N-ethyl-N'-(2-methoxyethyl)-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate (CID 109395772) is tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate is CCCN(CC/N=C(\NCC)N1CCC(COCC)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The InChIKey is JSTPLJDPLJSWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O3/c1-7-12-23(19(25)27-20(4,5)6)14-11-22-18(21-8-2)24-13-10-17(15-24)16-26-9-3/h17H,7-16H2,1-6H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate has a molecular weight of 384.57 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109395772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).